含氢原子缺陷晶界的剪切行为

针对4个α-Fe对称倾斜晶界,采用分子静力学考察了4个晶界中H原子偏析能的分布特征,并采用分子动力学方法研究了晶界内植入不同数量H原子对其在室温条件下剪切行为的影响.H原子通过随机方式植入界面内,利用植入H原子数量与晶界面积的比值来定义H原子面密度ρ.在含H原子晶界剪切行为分析过程中,重点考察了在不同H原子密度ρ下,4个晶界的初始塑性临界应力和晶界迁移位移的变化趋势以及4个晶界在加载过程中的微观变形机理.研究表明:晶界内的H原子偏析能明显偏低,4个晶界附近的H原子会自发向晶界内偏析;随着植入H原子数量的逐渐增多,晶界的初始塑性临界应力和后续变形阶段应力均会降低.晶界内植入H原子会从本质上改变晶界的微观变形机理,进而影响晶界在外载荷条件下的迁移属性.与不含H原子晶界的变形机理对比发现,加载过程中晶界的微结构会发生剧烈的演化,H原子的扩散和团簇化效应会导致晶界内出现纳米孔缺陷.     

晶界结构及其对力学性质的影响(Ⅰ)

许多实验结果表明晶界对多晶材料的力学性能产生很大影响.本文简要总结了研究晶界结构及其对多晶材料力学性能的影响方面的理论和实验工作.第一部分介绍了描述晶界结构的各种模型,包括小角晶界位错模型,大角晶界重合点阵模型、O点阵模型和位移移动重位点阵理论,还讨论了晶界原子和电子结构,以及晶界结合力和晶界能.第二部分总结了晶界结构对力学性能的影响,包括强度,断裂韧度,蠕变,疲劳,沿晶断裂(应力腐蚀开裂,氢脆,液态金属腐蚀等).文中还介绍了最近发展起来的利用控制晶界结构改进多晶材料力学性能方面的新成果,晶界设计和毫微晶材料.      

含与不含晶界空穴的双晶体蠕变行为研究

基于晶体滑移理论,建立了各向异性镍基合金双晶体的蠕变本构模型和蠕变寿命预测模型,通过MARC用户子程序CRPLAW将上述本构模型进行了有限元实现,并对双晶体蠕变行为进行了计算分析,考虑了:(1)晶体取向的影响;(2)垂直、倾斜和平行于外载方向的三种位向晶界情况;(3)晶界处引进空间空穴的影响。结果表明,双晶体上特别是微空穴和晶界附近区域的蠕变应力应变呈现不同的变化规律,对此晶粒晶体取向和晶界位向有较大的影响;微空穴的存在削弱了双晶体的承载能力,显著地影响了双晶体蠕变持久寿命;相同条件下,垂直晶界对双晶体模型的蠕变损伤影响最为强烈,倾斜晶界次之,平行晶界最小;微空穴的生长与晶界位向和晶体取向有强烈的依赖关系,其中垂直晶界更有利于晶体滑移和微空穴生长。     

金属材料辐照缺陷演化的分子动力学研究进展

辐照条件下，高能粒子在金属材料内部引入稠密的辐照缺陷，导致材料力学性能严重退化，缩短材料服役寿命，是辐照材料研究的关键问题。辐照缺陷多处在纳米尺度，故分子动力学方法是模拟辐照缺陷的有力工具，近年来被广泛用于研究辐照缺陷演化。本文总结了金属材料中辐照缺陷演化的分子动力学研究进展，介绍了级联碰撞、点缺陷、空洞、氦泡、Frank位错环、层错四面体等辐照缺陷，及其与位错、晶界等微结构的相互作用。分子动力学方法揭示的机制与模型，深化了学界对辐照效应的认识，有助于提高辐照材料力学性能和设计耐辐照材料。     

金属材料辐照缺陷演化的分子动力学研究进展

辐照条件下,高能粒子在金属材料内部引入稠密的辐照缺陷,导致材料力学性能严重退化,缩短材料服役寿命,是辐照材料研究的关键问题。辐照缺陷多处在纳米尺度,故分子动力学方法是模拟辐照缺陷的有力工具,近年来被广泛用于研究辐照缺陷演化。本文总结了金属材料中辐照缺陷演化的分子动力学研究进展,介绍了级联碰撞、点缺陷、空洞、氦泡、Frank位错环、层错四面体等辐照缺陷,及其与位错、晶界等微结构的相互作用。分子动力学方法揭示的机制与模型,深化了学界对辐照效应的认识,有助于提高辐照材料力学性能和设计耐辐照材料。     

FCC晶体中不均匀变形对空洞长大的影响

通过编制率相关有限元用户子程序,采用一个单胞模型研究了FCC晶体中孔洞在单晶及晶界的长大行为,分析了由于晶体取向及变形失配对孔洞长大和聚合的影响。研究结果表明：孔洞的形状和长大方向与晶体取向密切相关;晶界上孔洞的长大速度大于单晶中孔洞的长大速度;晶粒间的变形失配加速了晶界上孔洞的长大趋势,因而使材料易发生沿晶断裂,随着晶粒间取向因子差异的增加,孔洞越易沿着晶界长大。     

超塑性变形晶界效应研究综述

自1934年超塑性现象被发现, 一直以其特殊的塑性变形机制而备受关注.本文以对超塑性变形晶界研究为主线, 从力学角度总结了近年来研究成果. 包括: 基于晶界拓扑构造、统计规律以及能量耗散的力学模型; 论述了由孔洞损伤导致的超塑性沿晶破坏、晶界结构演化与宏观率敏感性之间的关系; 列举了考虑晶界效应的典型超塑性数值模型; 总结并讨论了晶界滑移定量表征的重要实验手段, 指出超塑性研究中需进一步拓展的领域: 多尺度耦合的超塑性力学、材料制备及组合工艺中利用超塑性.      

镍基双晶体晶界断裂特性研究

对单晶体以及晶界平行晶粒裂纹和晶界垂直晶粒裂纹的双晶体的断韧性进行了实验研究,设计了三种三点弯曲试件,得到了单晶体和晶界的断裂韧性值,在晶界垂直晶粒裂纹的双晶体试验中,揭示了晶界对晶粒断裂的屏蔽效应;当裂纹距晶界某一特定长度时,断裂韧性值最大,理论分析和晶体滑移有限元数值分析揭示了这种屏蔽效应的机理,双晶晶界处的变表相容性导致了理解纹尖端应国和场的重新分布,并由此产生了晶界屏蔽效应。     

褶皱与晶界耦合作用对石墨烯断裂行为的影响

由CVD方法制备的石墨烯含有大量的晶界,通常还带有许多褶皱,本文通过分子动力学方法研究了具有褶皱和晶界的石墨烯 平面拉伸断裂行为,结果显示,在垂直晶界方向,褶皱能够显著提高小角度双晶石墨烯的断裂应力,断裂应力增幅最 大约为50%,褶皱对断裂应力的影响随晶界角的增大减弱,导致双晶石墨烯断裂应力对晶界角不敏感,只略低于单晶石墨 烯,和实验结果完全吻合;在沿晶界方向,褶皱对双晶石墨烯断裂应力影响不明显. 另外,褶皱可以显著提高双晶石墨烯的断 裂应变,增幅最大约为100%. 增强机制归纳主要如下:通过面外变形,褶皱可以部分释放晶界5-7环中C---C键的预拉伸变形, 提高双晶石墨烯的断裂应力;褶皱可以降低相邻5-7环之间相互作用,导致断裂应力对晶界角不敏感;在拉伸作用下,褶皱被部分 拉平,这可以显著降低C---C键面内拉伸变形,导致断裂应变显著增大. 本研究为准确理解多晶石墨烯断裂行为提供重要帮助.      

结构陶瓷蠕变损伤的发展(续)

结构陶瓷蠕变断裂或因遍及材料内部的晶界孔洞的成核，生长及合并引起，或因其内部的主要缺陷的生长引起，本文综述了用小角度中子散射方法得到的最新实验结果和立体映象应变分析；并将它们用于回答大量的上述两种机理有关的关键性问题。用ＳＡＮＳ结果及其它相关的研究结果考察了晶界孔洞的成核，生长过程。演示并讨论了孔洞的随机性。把蠕变裂纹生长过程描述为直接质量传输过程或损伤区生长过程。     

纳晶金属的力学行为

纳晶金属特指晶粒尺寸在($1 \sim100)$\,nm块体金属材料,其在力、热、声、电、磁等方面有着潜在应用,对它的制备、表征和模拟是材料科学及相关领域的重要前沿.由于纳晶金属结构简单,影响性能的因素相对单一,因而对结构与性能之间关系的理论研究具有深刻的意义.纳晶金属三维细观拓扑结构与常规多晶体类似,但由于晶粒尺寸减小,晶界原子体积比增加,因此呈现出与粗晶金属不同的性质,并且当微观物理过程的特征尺度大于晶粒尺寸时,与其对应的性质也将受到晶粒或者晶界的调制作用.本文从制备、力学性能和塑性变形机制3个方面介绍了纳晶金属力学的部分最新进展,并讨论了结构特征与力学性能之间的关系.      

Scale effect and geometric shapes of grains

The rule-of-mixture approach has become one of the widely spread ways to investigate the mechanical properties of nano-materials and nano-structures,and it is very important for the simulation results to exactly compute phase volume fractions.The nanocrystalline(NC)materials are treated as three-phase composites consisting of grain core phase,grain boundary(GB)phase and triple junction phase,and a two-dimensional three-phase mixture regular polygon model is established to investigate the scale effect of mechanical properties of NC materials due to the geometrical polyhedron characteristics of crystal grain.For different multi-sided geometrical shapes of grains,the corresponding regular polygon model is adopted to obtain more precise phase volume fractions and exactly predict the mechanical properties of NC materials.     

考虑材料各向异性的熔丝制造PLA点阵结构弹性各向同性设计

增材制造技术的兴起激发了国内外学者对结构创新设计的热情. 然而, 增材制造材料的各向异性为结构力学性能的预测与设计带来了一定的困难. 为了准确预测熔丝制造聚乳酸(PLA)材料和点阵结构的弹性性能, 并实现点阵结构的弹性各向同性设计, 首先, 本文采用正交各向异性弹性模型来描述PLA材料的弹性行为, 通过实验和计算得到了正交各向异性模型需要的9个独立的弹性常数. 然后, 设计了一种力学性能可调的二维组合桁架点阵结构, 基于代表体元法, 在不考虑材料各向异性的情况下推导出了其平面内等效弹性性能的解析表达式及弹性各向同性条件. 最后, 根据PLA材料的各向异性调整点阵结构内部杆件的弹性模量和厚度, 并基于代表体元法重新推导出了点阵结构平面内等效弹性性能的解析表达式及其弹性各向同性条件. 研究结果表明, 正交各向异性弹性模型适用于描述熔丝制造PLA材料的弹性行为, 基于该模型能够准确预测PLA材料在任意方向上的弹性模量. 在预测与设计熔丝制造点阵结构的力学性能时需要充分考虑材料的各向异性. 在考虑材料的各向异性之后, 基于代表体元法调整点阵结构的几何尺寸, 能够实现部分点阵结构的弹性各向同性设计.      

随机晶界分布和连通性对晶间破坏行为的影响

采用随机有限元方法研究了两个具有相同不均匀材料属性和相同随机晶界含量但不同随机晶界分布的特殊多晶体样本在准静态拉伸下的晶间破坏行为,发现随机晶界连通性强的样本的断裂能比较低．在不同随机晶界含量下分别构造的50个晶界随机分布的样本的计算结果表明,断裂能与平均晶界连通数的关联并不明显,甚至还出现了相反的结果,即在相同随机晶界含量下,平均晶界连通数大的计算样本的断裂能反而大．     

A crack on the grain boundary — An analysis based on crystal plasticity theory

The influence of the mismatch of the lattice orientation on the deformation and stress fields of a crack located on the grain boundary is studied by means of the finite-element analysis taking account of finite deformatio and finite lattice rotation. The plane strain calculations for an fcc crystal subjected to mode I loading are performed on the basis of the crystalline plasticity described by a planar three-slip model. For the crack-tip shapes and the dominant deformation modes on slip systems, results of all the cases analysed here are in qualitative agreement with the earlier analytical and numerical solutions. Our results indicate that the lattice orientation difference may greatly influence the shear stress along the grain boundary which is related to grain-boundary sliding, while the normal stress along the grain boundary, which may induce cleavage fracture, is virtually insensitive to it. The influence of the lattice orientations on the crack-tip fields is also investigated under small-scale-yielding conditions and the comparison with the results of finite deformation is made.     

Micro-experimental study of large plastic deformation for high-purity polycrystalline aluminum

This paper aims at revealing various micro- deformation characteristics, such as crystalline slip and grain boundary slide, which are recorded under scanning electronic microscope for high-purity aluminum tensile specimen at room temperature. These experimental data provide us direct evidence for shear localization near the grain boundary network via multi- directional grain boundary slide. The nonuniform deformation induced in the grain interiors would have decisive effect on the plastic flow and failure of polycrystalline materials. Sponsored by the National Natural Science Foundation of China and the Fok Ying- Tung Education Foundation.     

Continuum framework for dislocation structure,energy and dynamics of dislocation arrays and low angle grain boundaries

We present a continuum framework for dislocation structure, energy and dynamics of dislocation arrays and low angle grain boundaries that are allowed to be nonplanar or nonequilibrium. In our continuum framework, we define a dislocation density potential function on the dislocation array surface or grain boundary to describe the orientation dependent continuous distribution of dislocations in a very simple and accurate way. The continuum formulations incorporate both the long-range dislocation interaction and the local dislocation line energy, and are derived from the discrete dislocation model. The continuum framework recovers the classical Read–Shockley energy formula when the long-range elastic fields of the low angle grain boundaries are canceled out. Applications of our continuum framework in this paper are focused on dislocation structures on static planar and nonplanar low angle grain boundaries and misfitting interfaces. We present two methods under our continuum framework for this purpose, including the method based on the Frank׳s formula and the energy minimization method. We show that for any (planar or nonplanar) low angle grain boundary, the Frank׳s formula holds if and only if the long-range stress field in the continuum model is canceled out, and it does not necessarily hold for a total energy minimum dislocation structure.     

Defect redistribution within a continuum grain boundary plasticity model

The mechanical response of polycrystalline metals is significantly affected by the behaviour of grain boundaries, in particular when these interfaces constitute a relatively large fraction of the material volume. One of the current challenges in the modelling of grain boundaries at a continuum (polycrystalline) scale is the incorporation of the many different interaction mechanisms between dislocations and grain boundaries, as identified from fine-scale experiments and simulations. In this paper, the objective is to develop a model that accounts for the redistribution of the defects along the grain boundary in the context of gradient crystal plasticity. The proposed model incorporates the nonlocal relaxation of the grain boundary net defect density. A numerical study on a bicrystal specimen in simple shear is carried out, showing that the spreading of the defect content has a clear influence on the macroscopic response, as well as on the microscopic fields. This work provides a basis that enables a more thorough analysis of the plasticity of polycrystalline metals at the continuum level, where the plasticity at grain boundaries matters.